Molecular structure and atomic labeling of .
X-ray absorption (upper panel) and circular dichroism spectra (lower panel) at the -edge of the -isomer of . For XAS the individual components and the orientational average of the cross section are shown. The averaged cross section and the extinction coefficent are determined with use of two different basis sets: 6-31G and . An overall spectral shift of has been applied. The lifetime broadening is chosen as .
Characterization of main peaks in the carbon -edge absorption spectrum of . The atomic weights of hole orbitals are shown for different polarizations of the electric field. The atomic and peak labeling refer to Figs. 1 and 2 (upper panel), respectively.
Characterization of main peaks in the carbon -edge circular dichroism spectrum of . The atomic weights of hole orbitals are shown for the diagonal elements of the -tensor. The atomic and peak labeling refer to Figs. 1 and 2 (lower panel), respectively. Energies are given in eV and extinction coefficients in .
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